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{
"id": "mp-1183843",
"created_at": "2022-09-04T14:43:06.647832Z",
"structure_string": "Cs1 Mg16 Al12\n1.0\n-5.352491 5.352491 5.352491\n5.352491 -5.352491 5.352491\n5.352491 5.352491 -5.352491\nCs Mg Al\n1 16 12\ndirect\n0.000000 0.000000 0.000000 Cs\n0.400341 0.400341 0.718267 Mg\n0.682075 0.281733 0.682075 Mg\n0.281733 0.682075 0.682075 Mg\n0.636229 0.636229 0.636229 Mg\n0.317925 0.000000 0.599659 Mg\n0.000000 0.317925 0.599659 Mg\n0.718267 0.400341 0.400341 Mg\n0.400341 0.718267 0.400341 Mg\n0.000000 0.000000 0.363771 Mg\n0.000000 0.599659 0.317925 Mg\n0.599659 0.000000 0.317925 Mg\n0.682075 0.682075 0.281733 Mg\n0.599659 0.317925 0.000000 Mg\n0.363771 0.000000 0.000000 Mg\n0.000000 0.363771 0.000000 Mg\n0.317925 0.599659 0.000000 Mg\n0.189867 0.189867 0.812250 Al\n0.622383 0.000000 0.810133 Al\n0.000000 0.622383 0.810133 Al\n0.810133 0.000000 0.622383 Al\n0.000000 0.810133 0.622383 Al\n0.377617 0.187750 0.377617 Al\n0.187750 0.377617 0.377617 Al\n0.812250 0.189867 0.189867 Al\n0.189867 0.812250 0.189867 Al\n0.377617 0.377617 0.187750 Al\n0.810133 0.622383 0.000000 Al\n0.622383 0.810133 0.000000 Al\n",
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{
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"structure_string": "Mg12 Si10\n1.0\n4.506193 0.000000 0.000000\n-0.992364 -6.830823 0.000000\n-1.659793 0.105794 -14.097651\nMg Si\n12 10\ndirect\n0.945798 0.699372 0.027566 Mg\n0.718063 0.674942 0.493243 Mg\n0.135281 0.479972 0.349816 Mg\n0.328242 0.820168 0.645063 Mg\n0.151477 0.145136 0.782664 Mg\n0.521519 0.492216 0.168198 Mg\n0.202939 0.977302 0.418636 Mg\n0.197472 0.385310 0.576962 Mg\n0.624192 0.933920 0.883281 Mg\n0.571625 0.968036 0.113843 Mg\n0.114494 0.198104 0.014780 Mg\n0.746346 0.399012 0.863691 Mg\n0.791192 0.044707 0.559909 Si\n0.655562 0.293092 0.447777 Si\n0.122338 0.161710 0.213841 Si\n0.339279 0.555177 0.940378 Si\n0.795517 0.570923 0.677439 Si\n0.624785 0.794308 0.307220 Si\n0.065321 0.789686 0.216868 Si\n0.643750 0.217645 0.692586 Si\n0.061083 0.749366 0.817246 Si\n0.647155 0.153585 0.292631 Si\n",
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"formula_full": "Mg12 Si10",
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"formula_anonymous": "A5B6",
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"updated_at": "2021-11-28T01:36:12.547000Z",
"spacegroup": 1
},
{
"id": "mp-1186425",
"created_at": "2022-09-04T14:43:06.936358Z",
"structure_string": "Pb3 S1\n1.0\n4.840208 0.000000 0.000000\n0.000000 4.840208 0.000000\n0.000000 0.000000 4.840208\nPb S\n3 1\ndirect\n0.000000 0.500000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n0.000000 0.000000 0.000000 S\n",
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"elements": [
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"spacegroup": 221
},
{
"id": "mp-684066",
"created_at": "2022-09-04T14:43:07.087263Z",
"structure_string": "Li4 Ti2 P10 O30\n1.0\n9.621627 0.000000 0.000000\n0.000000 5.333080 0.000000\n0.000000 4.341531 12.598783\nLi Ti P O\n4 2 10 30\ndirect\n0.603081 0.934708 0.937927 Li\n0.410569 0.055752 0.072167 Li\n0.396919 0.934708 0.437927 Li\n0.589431 0.055752 0.572167 Li\n0.995302 0.009834 0.995268 Ti\n0.004698 0.009834 0.495268 Ti\n0.477264 0.515786 0.862054 P\n0.987216 0.017559 0.245266 P\n0.012784 0.017559 0.745266 P\n0.823297 0.602059 0.406219 P\n0.184496 0.414594 0.586385 P\n0.522736 0.515786 0.362054 P\n0.520028 0.471589 0.143563 P\n0.176703 0.602059 0.906219 P\n0.479972 0.471589 0.643563 P\n0.815504 0.414594 0.086385 P\n0.139724 0.273478 0.509469 O\n0.881170 0.767994 0.289351 O\n0.420638 0.489236 0.753006 O\n0.938385 0.984229 0.650860 O\n0.343052 0.340739 0.607578 O\n0.661635 0.650765 0.394127 O\n0.142349 0.312360 0.932830 O\n0.061615 0.984229 0.150860 O\n0.839840 0.709406 0.052657 O\n0.506075 0.237777 0.436668 O\n0.408714 0.711442 0.349330 O\n0.591286 0.711442 0.849330 O\n0.885298 0.273575 0.201334 O\n0.504436 0.749236 0.069213 O\n0.495564 0.749236 0.569213 O\n0.128116 0.737973 0.983922 O\n0.160160 0.709406 0.552657 O\n0.857651 0.312360 0.432830 O\n0.405675 0.275469 0.157536 O\n0.933283 0.049041 0.837670 O\n0.338365 0.650765 0.894127 O\n0.066717 0.049041 0.337670 O\n0.860276 0.273478 0.009469 O\n0.493925 0.237777 0.936668 O\n0.656948 0.340739 0.107578 O\n0.594325 0.275469 0.657536 O\n0.114702 0.273575 0.701334 O\n0.579362 0.489236 0.253006 O\n0.118830 0.767994 0.789351 O\n0.871884 0.737973 0.483922 O\n",
"nsites": 46,
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"elements": [
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],
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"density_atomic": 0.0711545408884086,
"volume": 646.4801743593797,
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"formula_full": "Li4 Ti2 P10 O30",
"formula_reduced": "Li2Ti(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -350.73777858,
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"updated_at": "2021-11-28T01:36:01.312000Z",
"spacegroup": 7
},
{
"id": "mp-1188098",
"created_at": "2022-09-04T14:43:07.113515Z",
"structure_string": "Ce4 Zn12\n1.0\n4.536569 0.000000 0.000000\n0.000000 6.726160 0.000000\n0.000000 0.000000 10.122287\nCe Zn\n4 12\ndirect\n0.250000 0.279686 0.655447 Ce\n0.250000 0.779686 0.844553 Ce\n0.750000 0.720314 0.344553 Ce\n0.750000 0.220314 0.155447 Ce\n0.250000 0.537258 0.110457 Zn\n0.250000 0.037258 0.389543 Zn\n0.750000 0.462742 0.889543 Zn\n0.750000 0.962742 0.610457 Zn\n0.250000 0.918483 0.145579 Zn\n0.250000 0.418483 0.354421 Zn\n0.750000 0.081517 0.854421 Zn\n0.750000 0.581517 0.645579 Zn\n0.250000 0.219704 0.955885 Zn\n0.250000 0.719704 0.544115 Zn\n0.750000 0.780296 0.044115 Zn\n0.750000 0.280296 0.455885 Zn\n",
"nsites": 16,
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"elements": [
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],
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"density": 7.232994265362063,
"density_atomic": 0.05180201115805696,
"volume": 308.8683169304221,
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"formula_full": "Ce4 Zn12",
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"spacegroup": 62
},
{
"id": "mp-1239211",
"created_at": "2022-09-04T14:43:06.634476Z",
"structure_string": "Ti4 Cr4 Cu4 S16\n1.0\n3.412047 0.000000 0.000000\n0.000000 11.100345 0.000000\n0.000000 0.000000 12.446231\nTi Cr Cu S\n4 4 4 16\ndirect\n0.000000 0.800825 0.111677 Ti\n0.500000 0.199175 0.611677 Ti\n0.500000 0.663796 0.422127 Ti\n0.000000 0.336204 0.922127 Ti\n0.500000 0.697752 0.878622 Cr\n0.000000 0.302248 0.378622 Cr\n0.000000 0.836600 0.586507 Cr\n0.500000 0.163400 0.086507 Cr\n0.500000 0.481456 0.677997 Cu\n0.000000 0.026700 0.329165 Cu\n0.000000 0.518544 0.177997 Cu\n0.500000 0.973300 0.829165 Cu\n0.000000 0.688835 0.286656 S\n0.500000 0.811041 0.712455 S\n0.500000 0.311165 0.786656 S\n0.000000 0.188959 0.212455 S\n0.500000 0.649527 0.065420 S\n0.000000 0.846873 0.926285 S\n0.000000 0.350473 0.565420 S\n0.500000 0.153127 0.426285 S\n0.000000 0.626023 0.556496 S\n0.500000 0.872137 0.451057 S\n0.500000 0.373977 0.056496 S\n0.000000 0.127863 0.951057 S\n0.000000 0.557309 0.835413 S\n0.500000 0.946182 0.160122 S\n0.500000 0.442691 0.335413 S\n0.000000 0.053818 0.660122 S\n",
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],
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"formula_full": "Ti4 Cr4 Cu4 S16",
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{
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"structure_string": "Cu2 Ag1 O4\n1.0\n3.736742 0.000000 0.000000\n0.756328 4.728191 0.000000\n0.154740 0.658738 5.220754\nCu Ag O\n2 1 4\ndirect\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Ag\n0.302597 0.243908 0.727757 O\n0.832446 0.770563 0.718991 O\n0.697403 0.756092 0.272243 O\n0.167554 0.229437 0.281009 O\n",
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{
"id": "mp-1519011",
"created_at": "2022-09-04T14:43:06.642671Z",
"structure_string": "Ba4 Na4 Pr4 W4 O24\n1.0\n8.568783 0.000000 0.000000\n0.000000 8.524711 0.000000\n0.000000 0.000000 8.537165\nBa Na Pr W O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.000000 Ba\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n-0.000000 0.500000 -0.000000 Na\n-0.000000 -0.000000 0.500000 Na\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.750000 Pr\n0.250000 0.750000 0.250000 Pr\n0.750000 0.250000 0.250000 Pr\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.024976 0.219746 0.287832 O\n0.975024 0.780254 0.287832 O\n0.975024 0.219746 0.712168 O\n0.024976 0.780254 0.712168 O\n0.271671 0.023477 0.214898 O\n0.271671 0.976523 0.785102 O\n0.728329 0.976523 0.214898 O\n0.728329 0.023477 0.785102 O\n0.207822 0.273187 0.025149 O\n0.792178 0.273187 0.974851 O\n0.207822 0.726813 0.974851 O\n0.792178 0.726813 0.025149 O\n0.475024 0.280254 0.212168 O\n0.524976 0.719746 0.212168 O\n0.524976 0.280254 0.787832 O\n0.475024 0.719746 0.787832 O\n0.228329 0.476523 0.285102 O\n0.228329 0.523477 0.714898 O\n0.771671 0.523477 0.285102 O\n0.771671 0.476523 0.714898 O\n0.292178 0.226813 0.474851 O\n0.707822 0.226813 0.525149 O\n0.292178 0.773187 0.525149 O\n0.707822 0.773187 0.474851 O\n",
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{
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"structure_string": "K2 Pd1 F6\n1.0\n2.956195 -5.120280 0.000000\n2.956195 5.120280 0.000000\n0.000000 0.000000 4.855948\nK Pd F\n2 1 6\ndirect\n0.333333 0.666667 0.719118 K\n0.666667 0.333333 0.280882 K\n0.000000 0.000000 0.000000 Pd\n0.839900 0.160100 0.779783 F\n0.839900 0.679801 0.779783 F\n0.320199 0.160100 0.779783 F\n0.160100 0.839900 0.220217 F\n0.160100 0.320199 0.220217 F\n0.679801 0.839900 0.220217 F\n",
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{
"id": "mp-1147645",
"created_at": "2022-09-04T14:43:06.646974Z",
"structure_string": "Ba4 Cu3 Se1 O6\n1.0\n-3.969027 3.969027 3.969027\n3.969027 -3.969027 3.969027\n3.969027 3.969027 -3.969027\nBa Cu Se O\n4 3 1 6\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Se\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.250000 O\n",
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"formula_full": "Ba4 Cu3 Se1 O6",
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"spacegroup": 229
},
{
"id": "mp-1215842",
"created_at": "2022-09-04T14:43:06.649637Z",
"structure_string": "Zn1 Fe8 Co3 O16\n1.0\n6.044342 0.000000 0.000000\n0.000000 6.044342 0.000000\n0.000000 0.000000 8.547679\nZn Fe Co O\n1 8 3 16\ndirect\n0.500000 0.500000 0.000000 Zn\n0.500000 0.749892 0.374918 Fe\n0.000000 0.250103 0.875083 Fe\n0.250103 0.000000 0.124917 Fe\n0.749892 0.500000 0.625082 Fe\n0.749897 0.000000 0.124917 Fe\n0.250108 0.500000 0.625082 Fe\n0.500000 0.250108 0.374918 Fe\n0.000000 0.749897 0.875083 Fe\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.750186 Co\n0.000000 0.500000 0.249814 Co\n0.500000 0.270450 0.614715 O\n0.000000 0.770598 0.114729 O\n0.270450 0.500000 0.385285 O\n0.770598 0.000000 0.885271 O\n0.729550 0.500000 0.385285 O\n0.229402 0.000000 0.885271 O\n0.500000 0.729550 0.614715 O\n0.000000 0.229402 0.114729 O\n0.500000 0.229457 0.135218 O\n0.000000 0.729153 0.635513 O\n0.729153 0.000000 0.364487 O\n0.229457 0.500000 0.864782 O\n0.270847 0.000000 0.364487 O\n0.770543 0.500000 0.864782 O\n0.500000 0.770543 0.135218 O\n0.000000 0.270847 0.635513 O\n",
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"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Co-Fe-O-Zn",
"density": 5.024765434680918,
"density_atomic": 0.0896626907922856,
"volume": 312.281504743878,
"volume_molar": 6.716439922543718,
"formula_full": "Zn1 Fe8 Co3 O16",
"formula_reduced": "ZnFe8Co3O16",
"formula_anonymous": "AB3C8D16",
"energy": -214.7976547,
"energy_per_atom": -7.671344810714286,
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{
"id": "mp-1222014",
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"structure_string": "Mn3 Zn1 I8 O24\n1.0\n-5.309782 0.000000 0.000000\n0.016754 11.223589 0.000000\n-0.004916 -5.547276 -9.793915\nMn Zn I O\n3 1 8 24\ndirect\n0.651732 0.239296 0.493153 Mn\n0.149119 0.260020 0.003786 Mn\n0.647478 0.739955 0.996326 Mn\n0.159636 0.760261 0.507046 Zn\n0.235143 0.419961 0.348950 I\n0.739665 0.584343 0.651638 I\n0.225235 0.912544 0.845796 I\n0.726694 0.086541 0.151416 I\n0.747494 0.080301 0.681871 I\n0.241880 0.914314 0.317851 I\n0.247030 0.416975 0.814516 I\n0.748591 0.584409 0.187758 I\n0.424328 0.879795 0.960190 O\n0.924196 0.118760 0.036368 O\n0.383725 0.801915 0.681236 O\n0.886552 0.197456 0.314834 O\n0.386515 0.307248 0.183439 O\n0.887831 0.696452 0.818245 O\n0.918893 0.221042 0.823478 O\n0.418334 0.776759 0.176379 O\n0.941495 0.933592 0.656688 O\n0.435231 0.061510 0.343906 O\n0.373894 0.075949 0.884334 O\n0.873234 0.923578 0.114855 O\n0.424447 0.280167 0.672962 O\n0.928886 0.721029 0.329122 O\n0.365038 0.394291 0.955452 O\n0.865002 0.606779 0.046268 O\n0.434059 0.566031 0.840261 O\n0.933698 0.434224 0.159995 O\n0.377170 0.584162 0.383132 O\n0.881760 0.421261 0.618459 O\n0.449764 0.387618 0.458416 O\n0.954088 0.616068 0.541146 O\n0.863292 0.103980 0.541266 O\n0.358471 0.891415 0.459459 O\n",
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"nelements": 4,
"elements": [
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"I",
"O"
],
"chemical_system": "I-Mn-O-Zn",
"density": 4.6357914763297785,
"density_atomic": 0.061679056905101656,
"volume": 583.6665118824528,
"volume_molar": 9.763671920706509,
"formula_full": "Mn3 Zn1 I8 O24",
"formula_reduced": "Mn3Zn(IO3)8",
"formula_anonymous": "AB3C8D24",
"energy": -200.58421779,
"energy_per_atom": -5.5717838275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -179.09221779,
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"updated_at": "2021-11-28T01:36:07.996000Z",
"spacegroup": 1
}
]
}